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TitlePromise and Challenge of beta-Lactone Electrophiles to Target Aspartate 12 of Mutant KRAS G12D .
Journal, issue, pagesJ. Med. Chem., Vol. 68, Page 15050-15064, Year 2025
Publish dateMar 31, 2025 (structure data deposition date)
AuthorsBudai, B. / Vaupel, A. / Dickson, C.J. / Beyer, K.S. / Guthy, D.A. / Ostermann, N. / McGregor, L.M. / De Kanter, R. / Weiss, A. / Linder, M. ...Budai, B. / Vaupel, A. / Dickson, C.J. / Beyer, K.S. / Guthy, D.A. / Ostermann, N. / McGregor, L.M. / De Kanter, R. / Weiss, A. / Linder, M. / Sager, E. / Bomio-Confaglia, C. / Proctor, R. / Leblanc, C. / Yuan, J. / Cotesta, S. / Wilcken, R. / Danilack, A.D. / Garcia, F. / Rogemoser, P. / Kazic-Legueux, M. / Zhang, Z. / Zheng, Q. / Shokat, K.M. / Brachmann, S.M. / Ehmke, V.
External linksJ. Med. Chem. / PubMed:40635203
MethodsX-ray diffraction
Resolution1.3 - 1.546 Å
Structure data

PDB-9qpz:
KRAS-WT(1-169) - GDP IN COMPLEX WITH compound (R)-1
Method: X-RAY DIFFRACTION / Resolution: 1.312 Å

PDB-9qq0:
KRAS-G12D(1-169) - GDP IN covalent COMPLEX WITH compound (3R,4R)-3
Method: X-RAY DIFFRACTION / Resolution: 1.546 Å

PDB-9qq1:
KRAS-G12D(1-169) - GDP IN covalent COMPLEX with compound (3S,4R)-8
Method: X-RAY DIFFRACTION / Resolution: 1.3 Å

Chemicals

ChemComp-MG:
Unknown entry

ChemComp-SO4:
SULFATE ION

PDB-1i89:
Chalcone synthase (G256L)

ChemComp-GDP:
GUANOSINE-5'-DIPHOSPHATE / GDP, energy-carrying molecule*YM

ChemComp-HOH:
WATER

PDB-1i9e:
TCR DOMAIN

PDB-1i9f:
STRUCTURAL CHARACTERIZATION OF THE COMPLEX OF THE REV RESPONSE ELEMENT RNA WITH A SELECTED PEPTIDE

Source
  • homo sapiens (human)
KeywordsHYDROLASE / K-RAS WT / GTPASE / GDP BOUND / SWITCH 2 POCKET / NON-COVALENT BINDING / SIGNALING PROTEIN / SMALL G- PROTEIN / K-RAS G12D / COVALENT BINDING

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